Chemical Components in the PDB

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KIG : Summary

Code

KIG

One-letter code

X

Molecule name

2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

Formula

C27 H35 N13 O10 S

Formal charge

0

Molecular weight

733.713 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNS(=O)(=O)CCN)O)O)N)CC(=O)O)O)O)N
Canonical SMILES CACTVS 3.385 NCC[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNS(=O)(=O)CCN)O)O)N)CC(=O)O)O)O)N

IUPAC InChI

InChI=1S/C27H35N13O10S/c28-3-5-51(47,48)36-6-12-18(43)21(46)27(49-12)40-14(37-17-23(30)32-10-34-25(17)40)2-1-4-38(8-15(41)42)7-13-19(44)20(45)26(50-13)39-11-35-16-22(29)31-9-33-24(16)39/h9-13,18-21,26-27,36,43-46H,3-8,28H2,(H,41,42)(H2,29,31,33)(H2,30,32,34)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1

IUPAC InChI key

SKWARGWQQAOVGT-GMIOVBLFSA-N
KIG

wwPDB Information

Atom count

86 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-25

Last modified at

2023-01-06

Status

Released

Obsoleted

Not Assigned